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BDBM682661

E3L034101
Internal ID: BDB034101
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034101/BDB034101.sdf
Basic Properties
Compound ID
E3L034101
Internal ID
BDB034101
Molecular formula
C35H47FN4O3
Molecular weight
590.784000
Exact mass
590.363220
XLogP
5.4875
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 7
Activity summary
IC50 < 40000.00000000 nM
2 activity record(s) imported
InChIKey
YASVMCFEHWYVPC-PMERELPUSA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCC4(CC3)CNC4)c2)CC1
Aliases
BDBM682661 (preferred) [3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-(2,7-diazaspiro[3.5]nonan-7-yl)-5-fluorophenoxy]piperidin-1-yl]methanone (source_name) BDBM682661 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P12830 CDH1;CDHE;UVO
Cadherin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM682661 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682661 Open - 10.7270/Q2CC14ZD
PubChem CID166087172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCC4(CC3)CNC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034101/BDB034101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034101/BDB034101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034101/BDB034101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034101/BDB034101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034101/BDB034101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682661 IC50 <40000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682661 Ki <40000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1